ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate

C12H19N3O4 — CID 14488339

IUPACethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)OC(C)(C)C)nn1C
InChIInChI=1S/C12H19N3O4/c1-6-18-10(16)8-7-9(14-15(8)5)13-11(17)19-12(2,3)4/h7H,6H2,1-5H3,(H,13,14,17)
InChIKeyIAPAEGWHIHWVDG-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.94
Rot. Bonds3

About ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate

ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate (PubChem CID 14488339) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate
PubChem CID14488339
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Nameethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)OC(C)(C)C)nn1C
InChIInChI=1S/C12H19N3O4/c1-6-18-10(16)8-7-9(14-15(8)5)13-11(17)19-12(2,3)4/h7H,6H2,1-5H3,(H,13,14,17)
InChIKeyIAPAEGWHIHWVDG-UHFFFAOYSA-N
XLogP1.94
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-(5-amino-1-methylpyrazol-3-yl)carbamate
CID 146680472
ethyl 3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxylate
CID 54181653
diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate
CID 67968131
tert-butyl N-[1-methyl-5-[(propan-2-ylamino)methyl]pyrazol-3-yl]carbamate
CID 165457492
ethyl 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 90134610
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 19349079
ethyl 6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 58563500
ethyl 1,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dioxoquinoxaline-6-carboxylate
CID 156537612
ethyl 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carboxylate
CID 156705863
ethyl 3-(dimethylamino)-1-methylpyrazole-5-carboxylate
CID 14049154
tert-butyl 3-ethyl-1-methylpyrazole-5-carboxylate
CID 66120943
ethyl 5-(2-bromoacetyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate
CID 171616215

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate (CID 14488339) is ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate is CCOC(=O)c1cc(NC(=O)OC(C)(C)C)nn1C.
What is the InChIKey of ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate?
The InChIKey is IAPAEGWHIHWVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-6-18-10(16)8-7-9(14-15(8)5)13-11(17)19-12(2,3)4/h7H,6H2,1-5H3,(H,13,14,17).
What are the key properties of ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate?
ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate is sourced from PubChem (CID 14488339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).